Rapid mapping of alloy surface phase diagrams via Bayesian evolutionary multitasking

作     者：Shuang Han Steen Lysgaard Tejs Vegge Heine Anton Hansen 

作者机构：Department of Energy Conversion and StorageTechnical University of DenmarkAnker EngelundsvejBuilding 3012800 Kgs.LyngbyDenmark 

出 版 物：《npj Computational Materials》 (计算材料学（英文）)

年 卷 期：2023年第9卷第1期

页      面：905-918页

核心收录：

学科分类：08[工学] 080502[工学-材料学] 0805[工学-材料科学与工程（可授工学、理学学位）] 

基　　金：The authors thank the financial support from the BIKE project:BImetallic catalysts Knowledge-based development for Energy applications The BIKE project has received funding from the European Union’s Horizon 2020 Research and Innovation program under the Marie Skłodowska-Curie Action-International Training Network(MSCA-ITN),grant agreement 813748 The authors also thank the Villum Fonden for funding through the project V-sustain(No.9455) the Niflheim Linux super-computer cluster installed at the Department of Physics at the Technical University of Denmark for providing computational resources 

主　　题：alloy surface diagrams 

摘      要：Surface phase diagrams(SPDs)are essential for understanding the dependence of surface chemistry on reaction *** multi-component systems such as metal alloys,the derivation of such diagrams often relies on separate first-principles global optimization tasks under different reaction *** we show that this can be significantly accelerated by leveraging the fact that all tasks essentially share a unified configurational search space,and only a single expensive electronic structure calculation is required to evaluate the stabilities of a surface structure under all considered reaction *** a general solution,we propose a Bayesian evolutionary multitasking(BEM)framework combining Bayesian statistics with evolutionary multitasking,which allows efficient mapping of SPDs even for very complex surface *** proofs of concept,we showcase the performance of our methods in deriving the alloy SPDs for two heterogeneous catalytic systems:the electrochemical oxygen reduction reaction(ORR)and the gas phase steam methane reforming(SMR)reaction.